1-nitro-4-propan-2-ylbenzene;propanoic acid

C12H17NO4 — CID 162240103

IUPAC1-nitro-4-propan-2-ylbenzene;propanoic acid
SMILESCC(C)c1ccc([N+](=O)[O-])cc1.CCC(=O)O
InChIInChI=1S/C9H11NO2.C3H6O2/c1-7(2)8-3-5-9(6-4-8)10(11)12;1-2-3(4)5/h3-7H,1-2H3;2H2,1H3,(H,4,5)
InChIKeyZWOWQOWULIQKCM-UHFFFAOYSA-N
MW239.27 g/mol
LogP3.20
Rot. Bonds3

About 1-nitro-4-propan-2-ylbenzene;propanoic acid

1-nitro-4-propan-2-ylbenzene;propanoic acid (PubChem CID 162240103) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 1-nitro-4-propan-2-ylbenzene;propanoic acid.

Molecular Properties

Compound Name1-nitro-4-propan-2-ylbenzene;propanoic acid
PubChem CID162240103
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name1-nitro-4-propan-2-ylbenzene;propanoic acid
SMILESCC(C)c1ccc([N+](=O)[O-])cc1.CCC(=O)O
InChIInChI=1S/C9H11NO2.C3H6O2/c1-7(2)8-3-5-9(6-4-8)10(11)12;1-2-3(4)5/h3-7H,1-2H3;2H2,1H3,(H,4,5)
InChIKeyZWOWQOWULIQKCM-UHFFFAOYSA-N
XLogP3.20
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1S,2R)-1-hydroxy-2-methyl-1-(4-nitrophenyl)pentan-3-one
CID 102413236
2-[5-nitro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetic acid
CID 826760
N'-[2-(4-nitrophenoxy)acetyl]-2-(4-propan-2-ylphenoxy)acetohydrazide
CID 4502703
4,4-bis(4-nitrophenyl)butanoic acid
CID 57006475
S-[(4-nitrophenyl)methyl] 4-propan-2-ylbenzenecarbothioate
CID 54753420
1-nitro-4-propan-2-ylbenzene;1,2,3,4,5-pentafluoro-6-propan-2-ylbenzene
CID 178123013
1-(dimethylamino)-1-(4-nitrophenyl)butan-2-one
CID 67724931
1-[2-chloro-2-(4-propan-2-ylphenyl)ethyl]-4-nitrobenzene
CID 63518674
1-nitro-4-(1-phenylethyl)benzene
CID 11790935
2,2-bis(4-nitrophenyl)acetic acid
CID 12768595
1-(bromomethyl)-4-propan-2-ylbenzene;propanoic acid
CID 175500181
1-(4-nitrophenyl)ethanol;1-(4-nitrophenyl)propan-1-ol
CID 87950417

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-propan-2-ylbenzene;propanoic acid?
The IUPAC name of 1-nitro-4-propan-2-ylbenzene;propanoic acid (CID 162240103) is 1-nitro-4-propan-2-ylbenzene;propanoic acid.
What is the SMILES notation for 1-nitro-4-propan-2-ylbenzene;propanoic acid?
The canonical SMILES for 1-nitro-4-propan-2-ylbenzene;propanoic acid is CC(C)c1ccc([N+](=O)[O-])cc1.CCC(=O)O.
What is the InChIKey of 1-nitro-4-propan-2-ylbenzene;propanoic acid?
The InChIKey is ZWOWQOWULIQKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2.C3H6O2/c1-7(2)8-3-5-9(6-4-8)10(11)12;1-2-3(4)5/h3-7H,1-2H3;2H2,1H3,(H,4,5).
What are the key properties of 1-nitro-4-propan-2-ylbenzene;propanoic acid?
1-nitro-4-propan-2-ylbenzene;propanoic acid has a molecular weight of 239.27 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-propan-2-ylbenzene;propanoic acid is sourced from PubChem (CID 162240103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).